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KEYORGANICS-ZINC04038421

 MMsINC code: MMs02117894
Type: Ionized
Formula: C24H35N2O2+
SMILES:   O(C)c1ccc(N2CC[NH+](CC2)Cc2cc(C(C)C)c(O)c(c2)C(C)C)cc1
InChI:   InChI=1/C24H34N2O2/c1-17(2)22-14-19(15-23(18(3)4)24(22)27)16-25-10-12-26(13-11-25)20-6-8-21(28-5)9-7-20/h6-9,14-15,17-18,27H,10-13,16H2,1-5H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.556 g/mol  logS: -5.17278  SlogP: 3.8191  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0573355  Sterimol/B1: 2.41584  Sterimol/B2: 3.33374  Sterimol/B3: 4.68411
  Sterimol/B4: 9.32642  Sterimol/L: 19.4347 
 
 Surface and Volume Properties
  Accessible surface: 719.389  Positive charged surface: 557.038  Negative charged surface: 162.351  Volume: 418.375
  Hydrophobic surface: 583.63  Hydrophilic surface: 135.759
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02117893
KEYORGANICS-ZINC04038421